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Electronic Structure and Thermodynamic Properties of the Cubic Antiperovskite Compound InNCe\(_{3}\) via First-Principles Calculations

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Abstract

Elastic, thermodynamic, electronic, and magnetic properties in the cubic antiperovskite InNCe\(_{3}\) compound are derived from the full-potential linear muffin-tin orbital method. From the computed elastic constants, theoretical values of Young’s modulus, the shear modulus, Poisson’s ratio, Lamé’s coefficients, sound velocities, and the Debye temperature are evaluated. Analysis of the ratio between the bulk modulus and the shear modulus shows that InNCe\(_{3}\) is brittle in nature. The variations of elastic constants with pressure indicate that this compound possesses higher mechanical stability in the pressure range from 0 to 40 GPa. The electronic and magnetic properties of this compound are calculated by adding the Coulomb interaction \(U\) to improve the results.

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Acknowledgments

For author D. Rached, this study was supported by the Algerian national Project PNR (Céramiques Piézoélectriques Propriétés et Applications). For author Rabah Khenata, this study was supported from the vice-rectorate for graduate studies and scientific research at King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, 22000 , Sidi Bel-Abbès, Algeria

    N. Bettahar, S. Benalia, M. Merabet, B. Abidri, N. Benkhettou, D. Rached & M. Rabah

  2. Département de Génie Electrique, Faculté des Sciences et Sciences de l’Ingénieur, Université Ibn-Khaldoun de Tiaret, Zaaroura BP No. 78, 14000 , Tiaret, Algeria

    D. Nasri

  3. Laboratoire de Microphysique et de Nanophysique (LaMiN), ENSET-Oran, BP 1523, EL M’Naouer, Oran, 31000, Algeria

    D. Nasri

  4. Institut de sciences et de technologies, Centre universitaire de Tissemsilt, Tissemsilt, Algeria

    S. Benalia & M. Merabet

  5. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000 , Mascara, Algeria

    R. Khenata

  6. Département de Physique, Faculté des Sciences, Université Djillali Liabès, Sidi-Bel-Abbés, 22000, Algéria

    D. Rached

Authors
  1. N. Bettahar
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  2. D. Nasri
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  3. S. Benalia
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  4. M. Merabet
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  5. B. Abidri
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  6. N. Benkhettou
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  7. R. Khenata
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  8. D. Rached
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  9. M. Rabah
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Corresponding author

Correspondence to D. Rached.

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Bettahar, N., Nasri, D., Benalia, S. et al. Electronic Structure and Thermodynamic Properties of the Cubic Antiperovskite Compound InNCe\(_{3}\) via First-Principles Calculations. Int J Thermophys 34, 434–449 (2013). https://doi.org/10.1007/s10765-013-1434-y

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  • DOI: https://doi.org/10.1007/s10765-013-1434-y

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